5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one

C11H17Cl2N3O — CID 136704114

IUPAC5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
SMILESCCCC(CCCl)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H17Cl2N3O/c1-2-3-8(4-5-12)6-14-10-9(13)11(17)16-7-15-10/h7-8H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyMSSAOMZJXFEEGP-UHFFFAOYSA-N
MW278.18 g/mol
LogP2.88
Rot. Bonds7

About 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one

5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one (PubChem CID 136704114) has the molecular formula C11H17Cl2N3O and a molecular weight of 278.18 g/mol. Its IUPAC name is 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
PubChem CID136704114
Molecular FormulaC11H17Cl2N3O
Molecular Weight278.18 g/mol
Exact Mass277.07
IUPAC Name5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
SMILESCCCC(CCCl)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H17Cl2N3O/c1-2-3-8(4-5-12)6-14-10-9(13)11(17)16-7-15-10/h7-8H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyMSSAOMZJXFEEGP-UHFFFAOYSA-N
XLogP2.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701813
4-[2-(2-aminoethyl)pentylamino]-5-chloro-1H-pyrimidin-6-one
CID 136704106
4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704115
5-bromo-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704116
5-chloro-4-[[2-(chloromethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136747496
5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136747500
5-chloro-4-(3-chloro-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749170
5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750469
5-chloro-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755785
5-chloro-4-[(1-chloro-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136757491
5-chloro-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759226
5-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772455

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one (CID 136704114) is 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one is CCCC(CCCl)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one?
The InChIKey is MSSAOMZJXFEEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl2N3O/c1-2-3-8(4-5-12)6-14-10-9(13)11(17)16-7-15-10/h7-8H,2-6H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one?
5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one has a molecular weight of 278.18 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136704114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).